(2S)-4-[5-bromo-6-(trifluoromethyl)pyrimidin-4-yl]-2-ethylmorpholine

C11H13BrF3N3O — CID 164631030

IUPAC(2S)-4-[5-bromo-6-(trifluoromethyl)pyrimidin-4-yl]-2-ethylmorpholine
SMILESCC[C@H]1CN(c2ncnc(C(F)(F)F)c2Br)CCO1
InChIInChI=1S/C11H13BrF3N3O/c1-2-7-5-18(3-4-19-7)10-8(12)9(11(13,14)15)16-6-17-10/h6-7H,2-5H2,1H3/t7-/m0/s1
InChIKeyGBCAYTSPPJJSOB-ZETCQYMHSA-N
MW340.14 g/mol
LogP2.87
Rot. Bonds2

About (2S)-4-[5-bromo-6-(trifluoromethyl)pyrimidin-4-yl]-2-ethylmorpholine

(2S)-4-[5-bromo-6-(trifluoromethyl)pyrimidin-4-yl]-2-ethylmorpholine (PubChem CID 164631030) has the molecular formula C11H13BrF3N3O and a molecular weight of 340.14 g/mol. Its IUPAC name is (2S)-4-[5-bromo-6-(trifluoromethyl)pyrimidin-4-yl]-2-ethylmorpholine.

Molecular Properties

Compound Name(2S)-4-[5-bromo-6-(trifluoromethyl)pyrimidin-4-yl]-2-ethylmorpholine
PubChem CID164631030
Molecular FormulaC11H13BrF3N3O
Molecular Weight340.14 g/mol
Exact Mass339.02
IUPAC Name(2S)-4-[5-bromo-6-(trifluoromethyl)pyrimidin-4-yl]-2-ethylmorpholine
SMILESCC[C@H]1CN(c2ncnc(C(F)(F)F)c2Br)CCO1
InChIInChI=1S/C11H13BrF3N3O/c1-2-7-5-18(3-4-19-7)10-8(12)9(11(13,14)15)16-6-17-10/h6-7H,2-5H2,1H3/t7-/m0/s1
InChIKeyGBCAYTSPPJJSOB-ZETCQYMHSA-N
XLogP2.87
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-bromo-6-(trifluoromethyl)pyrimidin-4-yl]-2-ethylmorpholine?
The IUPAC name of (2S)-4-[5-bromo-6-(trifluoromethyl)pyrimidin-4-yl]-2-ethylmorpholine (CID 164631030) is (2S)-4-[5-bromo-6-(trifluoromethyl)pyrimidin-4-yl]-2-ethylmorpholine.
What is the SMILES notation for (2S)-4-[5-bromo-6-(trifluoromethyl)pyrimidin-4-yl]-2-ethylmorpholine?
The canonical SMILES for (2S)-4-[5-bromo-6-(trifluoromethyl)pyrimidin-4-yl]-2-ethylmorpholine is CC[C@H]1CN(c2ncnc(C(F)(F)F)c2Br)CCO1.
What is the InChIKey of (2S)-4-[5-bromo-6-(trifluoromethyl)pyrimidin-4-yl]-2-ethylmorpholine?
The InChIKey is GBCAYTSPPJJSOB-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13BrF3N3O/c1-2-7-5-18(3-4-19-7)10-8(12)9(11(13,14)15)16-6-17-10/h6-7H,2-5H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-4-[5-bromo-6-(trifluoromethyl)pyrimidin-4-yl]-2-ethylmorpholine?
(2S)-4-[5-bromo-6-(trifluoromethyl)pyrimidin-4-yl]-2-ethylmorpholine has a molecular weight of 340.14 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5-bromo-6-(trifluoromethyl)pyrimidin-4-yl]-2-ethylmorpholine is sourced from PubChem (CID 164631030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).